5,6-didodecoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole

C38H56N2O2S3 — CID 102306399

IUPAC5,6-didodecoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCCCOc1c(OCCCCCCCCCCCC)c(-c2cccs2)c2nsnc2c1-c1cccs1
InChIInChI=1S/C38H56N2O2S3/c1-3-5-7-9-11-13-15-17-19-21-27-41-37-33(31-25-23-29-43-31)35-36(40-45-39-35)34(32-26-24-30-44-32)38(37)42-28-22-20-18-16-14-12-10-8-6-4-2/h23-26,29-30H,3-22,27-28H2,1-2H3
InChIKeyOOMGQJFDGRELAQ-UHFFFAOYSA-N
MW669.08 g/mol
LogP13.75
Rot. Bonds26

About 5,6-didodecoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole

5,6-didodecoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole (PubChem CID 102306399) has the molecular formula C38H56N2O2S3 and a molecular weight of 669.08 g/mol. Its IUPAC name is 5,6-didodecoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5,6-didodecoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole
PubChem CID102306399
Molecular FormulaC38H56N2O2S3
Molecular Weight669.08 g/mol
Exact Mass668.35
IUPAC Name5,6-didodecoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCCCOc1c(OCCCCCCCCCCCC)c(-c2cccs2)c2nsnc2c1-c1cccs1
InChIInChI=1S/C38H56N2O2S3/c1-3-5-7-9-11-13-15-17-19-21-27-41-37-33(31-25-23-29-43-31)35-36(40-45-39-35)34(32-26-24-30-44-32)38(37)42-28-22-20-18-16-14-12-10-8-6-4-2/h23-26,29-30H,3-22,27-28H2,1-2H3
InChIKeyOOMGQJFDGRELAQ-UHFFFAOYSA-N
XLogP13.75
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.08
LogP ≤ 513.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(5-bromothiophen-2-yl)-7-[5-[4-(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole
CID 122387489
2-(2,6-dioctoxyphenyl)thiophene
CID 129070444
4,7-bis(4-hexylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole
CID 89485428
4,7-bis(5-bromothieno[3,2-b]thiophen-2-yl)-5,6-dihexoxy-2,1,3-benzothiadiazole
CID 102585362
4-[5-(4-octoxyphenyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
CID 118465093
4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 67384162
2-octoxythiophene
CID 66725658
2-hexoxythiophene
CID 14473225
6,7-dimethyl-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 50992957
5,6-difluoro-4-[5-(5-octoxy-9-pentacosan-13-ylcarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
CID 122217084
7,8-didecoxy-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine
CID 102340610
4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole
CID 168726779

Frequently Asked Questions

What is the IUPAC name of 5,6-didodecoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole?
The IUPAC name of 5,6-didodecoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole (CID 102306399) is 5,6-didodecoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole.
What is the SMILES notation for 5,6-didodecoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole?
The canonical SMILES for 5,6-didodecoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole is CCCCCCCCCCCCOc1c(OCCCCCCCCCCCC)c(-c2cccs2)c2nsnc2c1-c1cccs1.
What is the InChIKey of 5,6-didodecoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole?
The InChIKey is OOMGQJFDGRELAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N2O2S3/c1-3-5-7-9-11-13-15-17-19-21-27-41-37-33(31-25-23-29-43-31)35-36(40-45-39-35)34(32-26-24-30-44-32)38(37)42-28-22-20-18-16-14-12-10-8-6-4-2/h23-26,29-30H,3-22,27-28H2,1-2H3.
What are the key properties of 5,6-didodecoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole?
5,6-didodecoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole has a molecular weight of 669.08 g/mol, XLogP of 13.75, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-didodecoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole is sourced from PubChem (CID 102306399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).